Information card for entry 1519298

Structure parameters

• Formula: C20 H30 Cl2 Fe N6 O8
• Calculated formula: C20 H30 Cl2 Fe N6 O8
• SMILES: [Fe]12345[N]6(c7ccccc7[NH2]2)CC[NH]5CC[N]4(c2ccccc2[NH2]3)CC[NH]1CC6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: C20H30Cl2FeN6O8
• Authors of publication: Fallis, Ian A.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 726
• a: 19.0961 ± 0.0008 Å
• b: 8.5356 ± 0.0005 Å
• c: 16.7145 ± 0.0007 Å
• α: 90°
• β: 115.869 ± 0.004°
• γ: 90°
• Cell volume: 2451.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No